
 CHEMBL163276

 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.9234    1.4313   -0.9514 C   0  0  0  0  0
    0.4437    1.4534   -0.6777 C   0  0  0  0  0
    1.0346    0.4129    0.0519 C   0  0  0  0  0
    0.2433   -0.6548    0.4956 C   0  0  0  0  0
   -1.1241   -0.7026    0.1871 C   0  0  0  0  0
   -1.7020    0.3563   -0.5266 C   0  0  0  0  0
   -1.9538   -1.9133    0.5362 C   0  0  0  0  0
   -1.8511   -2.9881   -0.5533 C   0  0  0  0  0
   -2.9527   -3.9504   -0.3965 N   0  0  0  0  0
   -3.2189   -5.0504   -1.6440 S   0  0  0  0  0
   -1.9459   -5.3329   -2.2657 O   0  0  0  0  0
   -4.0435   -6.0917   -1.0730 O   0  0  0  0  0
   -4.2286   -4.1906   -2.8234 C   0  0  0  0  0
   -4.4178   -4.7877   -4.0758 C   0  0  0  0  0
   -5.1924   -4.1431   -5.0428 C   0  0  0  0  0
   -5.7628   -2.9020   -4.7562 C   0  0  0  0  0
   -5.5707   -2.3032   -3.5089 C   0  0  0  0  0
   -4.8052   -2.9509   -2.5347 C   0  0  0  0  0
   -6.9085   -1.9369   -6.1981 I   0  0  0  0  0
    2.5037    0.4545    0.3402 C   0  0  0  0  0
    3.3309   -0.5473    0.2327 N   0  0  0  0  0
    2.7421   -1.7166   -0.2617 O   0  0  0  0  0
    3.6777   -2.7894   -0.1351 C   0  0  0  0  0
    3.6735   -3.3163    1.2959 C   0  0  0  0  0
    4.6662   -4.4531    1.4774 C   0  0  0  0  0
    4.6476   -4.9414    2.8965 C   0  0  0  0  0
    5.3381   -4.5305    3.8124 O   0  0  0  0  0
    3.7280   -5.9029    3.1026 O   0  0  0  0  0
    3.0977    1.7538    0.7693 C   0  0  0  0  0
    4.3554    2.1150    0.2979 C   0  0  0  0  0
    4.9677    3.2871    0.5992 N   0  0  0  0  0
    4.3023    4.1214    1.4259 C   0  0  0  0  0
    3.0552    3.8411    1.9644 C   0  0  0  0  0
    2.4421    2.6348    1.6308 C   0  0  0  0  0
   -1.3792    2.2427   -1.5141 H   0  0  0  0  0
    1.0388    2.2830   -1.0510 H   0  0  0  0  0
    0.6988   -1.4629    1.0645 H   0  0  0  0  0
   -2.7617    0.3392   -0.7754 H   0  0  0  0  0
   -2.9986   -1.6067    0.6775 H   0  0  0  0  0
   -1.6340   -2.3236    1.5030 H   0  0  0  0  0
   -0.8902   -3.5078   -0.4671 H   0  0  0  0  0
   -1.9069   -2.5292   -1.5469 H   0  0  0  0  0
   -3.0747   -4.3973    0.5129 H   0  0  0  0  0
   -3.9700   -5.7543   -4.2989 H   0  0  0  0  0
   -5.3401   -4.6188   -6.0099 H   0  0  0  0  0
   -6.0146   -1.3369   -3.2819 H   0  0  0  0  0
   -4.6735   -2.4795   -1.5655 H   0  0  0  0  0
    4.6765   -2.4585   -0.4440 H   0  0  0  0  0
    3.3625   -3.5779   -0.8262 H   0  0  0  0  0
    2.6601   -3.6446    1.5603 H   0  0  0  0  0
    3.9038   -2.5039    1.9968 H   0  0  0  0  0
    5.6869   -4.1274    1.2455 H   0  0  0  0  0
    4.4442   -5.2905    0.8058 H   0  0  0  0  0
    3.8185   -6.1143    4.0556 H   0  0  0  0  0
    4.9176    1.4637   -0.3670 H   0  0  0  0  0
    4.8165    5.0506    1.6553 H   0  0  0  0  0
    2.5731    4.5479    2.6311 H   0  0  0  0  0
    1.4714    2.3917    2.0516 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 20 29  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 33 34  2  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL163276

>  <PubChem CID>
44374860

>  <Formula>
C24H24IN3O5S

>  <Molecular Weight>
593.436000

>  <IUPAC Name>
4-[(E)-[[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-pyridin-3-ylmethylidene]amino]oxybutanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)I)C(=NOCCCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)I)/C(=N\OCCCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H24IN3O5S/c25-21-8-10-22(11-9-21)34(31,32)27-14-12-18-4-1-5-19(16-18)24(20-6-2-13-26-17-20)28-33-15-3-7-23(29)30/h1-2,4-6,8-11,13,16-17,27H,3,7,12,14-15H2,(H,29,30)/b28-24+

>  <InChI Key>
CRSIIGUKJRYLGG-ZZIIXHQDSA-N

